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. 2021 Feb 25;125(12):2385–2393. doi: 10.1021/acs.jpca.0c11531

Figure 2.

Figure 2

Schematic classical (blue lines without ZPE) and adiabatic (green lines with ZPE) potential energy surface of the Cl(2P3/2) + C2H6 → HCl + C2H5 reaction showing the relative energies of the stationary points corresponding to the analytical PES (ref (38)) compared with benchmark relativistic all-electron CCSDT(Q)/complete-basis-set-quality reference data (taken from ref (69) and shown in parentheses) and experiment (ATcT). Adapted with permission from ref (38). Copyright 2020 American Chemical Society.